Laser-Induced Dynamical Chirality and Intramolecular Energy Flow in the CH Chromophore

机译：CH发色团中的激光诱导动态手性和分子内能流

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We review the quantum dynamics of intramolecular energy flow during and after coherent infrared multiphoton excitation of the CH organic chromophore. The understanding of the underlying dynamics is of central importance for a wide range of systems in molecular physics, chemistry and biology, due to the experimentally supported assumption that the chromophore dynamics is weakly-dependent on a specific environment, in particular on sub-picosecond time scale. The excitation process due to the interaction with the laser field is studied by computationally monitoring the wave packet motion in the configuration sub-space relevant to femtosecond dynamics, using global analytical potential energy and electric dipole functions previously developed. The features of the intramolecular vibrational energy redistribution and the related dynamical time scales are investigated. In particular, we discuss the generation of dynamical chirality in methane istopomers, the corresponding stereomutation and racemization phenomena on the femtosecond time scale, and their relation to intramolecular vibrational enemy redistribution.

机译：我们审查了CH有机发色团的相干红外多光子激发期间和之后分子内能量流的量子动力学。对分子动力学，化学和生物学中广泛系统的基本动力学的理解至关重要，因为实验支持的假设是发色团动力学弱依赖于特定环境，尤其是亚皮秒时间规模。通过使用全局解析势能和以前开发的电偶极子函数，通过计算监视与飞秒动力学有关的配置子空间中的波包运动，研究了由于与激光场相互作用而引起的激发过程。研究了分子内振动能的重新分布特征和相关的动力学时标。特别是，我们讨论了甲烷异位异构体的动力学手性的产生，飞秒时间尺度上相应的立体突变和消旋现象，以及它们与分子内振动性敌人重新分布的关系。

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来源
《International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007); 20070925-30; Corfu(GR)》|2007年|P.541551|共2页
会议地点 Corfu(GR)
作者
Ioannis Thanopulos;
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作者单位

Department of Chemistry, The University of British Columbia, Vancouver, B.C. V6T 1Z3, Canada;

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会议组织
原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
methane isotopomers; ammonia isotopomers; ab initio calculations; ground electronic potential energy surface; electric dipole surface; rovibrational eigenstates; discrete variable representation; wave packets; laser excitation; free evolution; dynamical;

机译：甲烷同位素，氨同位素，从头算，地面电子势能面，电偶极面，漂移本征态，离散变量表示，波包，激光激发，自由演化，动力学;

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1. Energy flow in push-pull chromophores: Vibrational dynamics in para-nitroaniline [J] . Gunaratne T, Challa JR, Simpson MC Chemphyschem: A European journal of chemical physics and physical chemistry . 2005,第6期

机译：推挽生色团中的能量流：对硝基苯胺中的振动动力学
2. Dynamical Chirality and the Quantum Dynamics of Bending Vibrations of the CH Chromophore in Methane Isotopomers [J] . Marquardt Roberto. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第26期

机译：CH手性发色团在甲烷同位素异构体中的动力学手性和量子动力学
3. A Dynamic Coupling Model for Sum Frequency Chiral Response from Liquids Composed of Molecules with a Chiral Side Chain and an Achiral Chromophore [J] . Na Ji, Yuen-Ron Shen Journal of the American Chemical Society . 2005,第37期

机译：具有手性侧链和非手性生色团的分子组成的液体的总频率手性响应的动态耦合模型
4. Laser-Induced Dynamical Chirality and Intramolecular Energy Flow in the CH Chromophore [C] . Ioannis Thanopulos International Conference of Computational Methods in Sciences and Engineering . 2007

机译：激光诱导的动态手性和Ch发色团中的分子内能量流动
5. An ab-initio study of vibration dynamics in hydrogen-bonded compounds and intramolecular energy flow in the HDO molecule. [D] . Alexandrov, Vadim Igorevich. 2001

机译：从头开始研究氢键化合物中的振动动力学和HDO分子中的分子内能流。
6. Dynamical traps lead to the slowing down of intramolecular vibrational energy flow [O] . Paranjothy Manikandan, Srihari Keshavamurthy 2014

机译：动态陷阱导致分子内振动能流减慢
7. Intramolecular Energy Hopping and Energy Trapping in Polyphenylene Dendrimers with Multiple Peryleneimide Donor Chromophores and a Terryleneimide Acceptor Trap Chromophore [O] . Maus Michael, De Rina, Lor Marc, 2001

机译：带有多个Per酰亚胺供体生色团和三甲苯酰亚胺受体陷阱生色团的聚亚苯基树枝状大分子中的分子内能量跳跃和能量陷阱
8. Classical Dynamics Study of Intramolecular Energy Flow in Benzene [R] . Bintz, K. L., Thompson, D. L., Brady, J. W. 1986

机译：苯内分子能量流动的经典动力学研究

Laser-Induced Dynamical Chirality and Intramolecular Energy Flow in the CH Chromophore

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